3,4-Dimethylphenol - ≥98% , CAS No.95-65-8

CAS: 95-65-8 Cat. No.: D104347 Formula: C₈H₁₀O Molecular Weight: 122.16 Beilstein Registry Number: 1099267 EC Number: 202-439-5

GRADE & PURITY ≥98%

Synonyms

Q-200346 | 1,2,4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3,4-Xylenol | 3,4--Xylenol | 3,4-Xylenol, >=98%, FG | NCGC00253983-01 | 3,4-DIMETHYLPHENOL | 3,4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

Overview

Applications of 3,4-dimethylphenol: It can react with ethyl cinnamates in trifluoroacetic acid to form the corresponding dihydrocoumarin derivatives. Bromination of 3,4-dimethylphenol using bromine can lead to 6-bromo-3,4-dimethylphenol. It can react with 1-fluoro-4-chloromethyl-1,4-diazoniabicyclo2.2.2octane bis(tetrafluoro-borate) to form 4-fluoro-3,4-dimethylcyclohexa-2,5-dienone.

Specifications

Synonyms

Q-200346 | 1,2,4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3,4-Xylenol | 3,4--Xylenol | 3,4-Xylenol, >=98%, FG | NCGC00253983-01 | 3,4-DIMETHYLPHENOL | 3,4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504751282

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751282

Canonical Smiles

CC1=C(C=C(C=C1)O)C

IUPAC Name

3,4-dimethylphenol

InChIKey

YCOXTKKNXUZSKD-UHFFFAOYSA-N

INCHI

1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

Isomeric SMILES

CC1=C(C=C(C=C1)O)C

WGK Germany

3

RTECS

ZE6300000

UN Number

2261

Packing Group

II

Molecular Weight

122.16

Beilstein

1099267

Reaxy-Rn

1099267

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: o-Xylenes Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - P-cresol - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• External Descriptors: a phenol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Skin (286 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Less than 1 mg/mL at 68° F.
• Sensitivity: Light sensitive.
• Flash Point(°F): 110℃
• Flash Point(°C): 110℃
• Boil Point(°C): 219.5°C
• Melt Point(°C): 62.5°C
• Molecular Weight: 122.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1